Surface comparisons of some odour molecules: Conformational calculations on sandalwood odour V. - Gerhard Buchbauer; Susanne Winiwarter; Peter Wolschann (J. Comput. Aided Mol. Des., 1992)

Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures. - Somsak Tonmunphean; Sirirat Kokpol; Vudhichai Parasuk; Peter Wolschann; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode (J. Comput. Aided Mol. Des., 1998)

Systematic stepsize variation: Efficient method for searching conformational space of polypeptides. - Christian Th. Klein; Bernd Mayer; Gottfried Köhler; Peter Wolschann (J. Comput. Chem., 1998)

Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors. - Supa Hannongbua; Pornpan Pungpo; Jumras Limtrakul; Peter Wolschann (J. Comput. Aided Mol. Des., 1999)

3D-Quantitative Structure-Activity Relationships of HEPT Derivatives as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations. - Supa Hannongbua; Kanda Nivesanond; Luckhana Lawtrakul; Pornpan Pungpo; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2001)

Internally defined distances in 3D-quantitative structure-activity relationships. - Christian Th. Klein; Norbert Kaiblinger; Peter Wolschann (J. Comput. Aided Mol. Des., 2002)

Bayesian Neural Networks for Aroma Classification. - Johanna Klocker; Bettina Wailzer; Gerhard Buchbauer; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2002)

QSAR Modeling of alpha-Campholenic Derivatives with Sandalwood Odor. - Assia Kovatcheva; Gerhard Buchbauer; Alexander Golbraikh; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2003)

Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study. - Suwipa Saen-oon; Supa Hannongbua; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2003)

Combinatorial QSAR of Ambergris Fragrance Compounds. - Assia Kovatcheva; Alexander Golbraikh; Scott Oloff; Yun-De Xiao; Weifan Zheng; Peter Wolschann; Gerhard Buchbauer; Alexander Tropsha (J. Chem. Inf. Model., 2004)

Molecular Dynamic and Free Energy Studies of Primary Resistance Mutations in HIV-1 Protease-Ritonavir Complexes. - Ornjira Aruksakunwong; Peter Wolschann; Supot Hannongbua; Pornthep Sompornpisut (J. Chem. Inf. Model., 2006)

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. - Rungtiwa Chidthong; Supa Hannongbua; Adélia J. A. Aquino; Peter Wolschann; Hans Lischka (J. Comput. Chem., 2007)

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer. - Wasinee Khuntawee; Peter Wolschann; Thanyada Rungrotmongkol; Jirasak Wong-ekkabut; Supot Hannongbua (J. Chem. Inf. Model., 2015)

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics. - Wasinee Khuntawee; Manaschai Kunaseth; Chompoonut Rungnim; Suradej Intagorn; Peter Wolschann; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua (J. Chem. Inf. Model., 2017)

Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins. - Jintawee Kicuntod; Kanyani Sangpheak; Monika Müller; Peter Wolschann; Helmut Viernstein; Saeko Yanaka; Koichi Kato; Warinthorn Chavasiri; Piamsook Pongsawasdi; Nawee Kungwan; Thanyada Rungrotmongkol (Sensors, 2018)

Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. - Piyatida Pojtanadithee; Kowit Hengphasatporn; Aphinya Suroengrit; Siwaporn Boonyasuppayakorn; Patcharin Wilasluck; Peerapon Deetanya; Kittikhun Wangkanont; I. Putu Sukanadi; Warinthorn Chavasiri; Peter Wolschann; Thierry Langer; Yasuteru Shigeta; et al. (J. Chem. Inf. Model., 2023)

Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation. - Saba Ali; Aamir Aman; Kowit Hengphasatporn; Lipika Oopkaew; Bunyaporn Todee; Ryo Fujiki; Ryuhei Harada; Yasuteru Shigeta; Kuakarun Krusong; Kiattawee Choowongkomon; Warinthorn Chavasiri; Peter Wolschann; et al. (Comput. Biol. Chem., 2024)

Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptase. - Kajjana Boonpalit; Hathaichanok Chuntakaruk; Jiramet Kinchagawat; Peter Wolschann; Supot Hannongbua; Thanyada Rungrotmongkol; Sarana Nutanong (J. Comput. Chem., 2025)